Crystallography News Online

Building 360, room A224 & C232

A small workshop is being organized at Argonne National Laboratory on May 10 & 11 to discuss a potential future comprehensive, extensible and adaptable crystallographic software package. The speaker list is incomplete at this time, but is expected to include Alan Coehlo, Ralf Grosse-Kunstleve, Bill David, Vincent Favre-Nicolin, Simon Billinge, Bob Von Dreele and others. We see development of such a code as a long-term project that would be carried out in parallel with the continued maintenance of GSAS & EXPGUI, until such time as the new code can replace the existing ones. The need for such a code is driven by a need to expand the scope of crystallographic data analysis to also utilize data from any other experimental method that can be simulated from an atomistic model and likewise incorporate theoretical and empirical models. The workshop goals are to understand limitations in existing codes, to envision the science that can be done with an extensible and adaptable package, and to discuss design strategies for GSAS-II. Participants will develop a report on our findings. Organizers are Simon Billinge, Alan Coehlo, Jim Richardson, Brian Toby, and Bob Von Dreele with help from Juan Rodriguez-Carvajal.

We have very limited funding and seating space, but welcome contact from scientists interested in attending. Please send e-mail to the workshop secretary, clkmak@aps.anl.gov; let us know in a paragraph or two what your interests would be in this area and, if appropriate, what you would like to present.